N'-[5-(4-methylphenoxy)pyrimidin-2-yl]propane-1,3-diamine

C14H18N4O — CID 117224560

IUPACN'-[5-(4-methylphenoxy)pyrimidin-2-yl]propane-1,3-diamine
SMILESCc1ccc(Oc2cnc(NCCCN)nc2)cc1
InChIInChI=1S/C14H18N4O/c1-11-3-5-12(6-4-11)19-13-9-17-14(18-10-13)16-8-2-7-15/h3-6,9-10H,2,7-8,15H2,1H3,(H,16,17,18)
InChIKeyZOBCFEZFBQIMNM-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.34
Rot. Bonds6

About N'-[5-(4-methylphenoxy)pyrimidin-2-yl]propane-1,3-diamine

N'-[5-(4-methylphenoxy)pyrimidin-2-yl]propane-1,3-diamine (PubChem CID 117224560) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is N'-[5-(4-methylphenoxy)pyrimidin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[5-(4-methylphenoxy)pyrimidin-2-yl]propane-1,3-diamine
PubChem CID117224560
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC NameN'-[5-(4-methylphenoxy)pyrimidin-2-yl]propane-1,3-diamine
SMILESCc1ccc(Oc2cnc(NCCCN)nc2)cc1
InChIInChI=1S/C14H18N4O/c1-11-3-5-12(6-4-11)19-13-9-17-14(18-10-13)16-8-2-7-15/h3-6,9-10H,2,7-8,15H2,1H3,(H,16,17,18)
InChIKeyZOBCFEZFBQIMNM-UHFFFAOYSA-N
XLogP2.34
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-(4-methylphenoxy)pyrimidin-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[5-(4-methylphenoxy)pyrimidin-2-yl]propane-1,3-diamine (CID 117224560) is N'-[5-(4-methylphenoxy)pyrimidin-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[5-(4-methylphenoxy)pyrimidin-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[5-(4-methylphenoxy)pyrimidin-2-yl]propane-1,3-diamine is Cc1ccc(Oc2cnc(NCCCN)nc2)cc1.
What is the InChIKey of N'-[5-(4-methylphenoxy)pyrimidin-2-yl]propane-1,3-diamine?
The InChIKey is ZOBCFEZFBQIMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-11-3-5-12(6-4-11)19-13-9-17-14(18-10-13)16-8-2-7-15/h3-6,9-10H,2,7-8,15H2,1H3,(H,16,17,18).
What are the key properties of N'-[5-(4-methylphenoxy)pyrimidin-2-yl]propane-1,3-diamine?
N'-[5-(4-methylphenoxy)pyrimidin-2-yl]propane-1,3-diamine has a molecular weight of 258.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(4-methylphenoxy)pyrimidin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 117224560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).